CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14987 (12168)

Formula C₂₃H₂₄F₂N₂O₅

MW 446.45

InChIKey VFBILHPIHUPBPZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 5.4498

PSA 82.82

MR 113.421

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.73136

PM7_Total_Energy_ev -5928.06056

PM7_Electronic_Energy_ev -48416.58204

PM7_Dipole_Debye 4.44803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 432.38

PM7_COSMO_Volue_cubic_ang 521.52

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -5.281

PM7_Electronigativity_ev 5.281

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.4541690611840474

OPENEYE_Name ~{N}-[[2-[4-(difluoromethoxy)-3-isopropoxy-phenyl]oxazol-4-yl]methyl]-2-ethoxy-benzamide

SMILES c1ccc(c(c1)C(=O)NCc2coc(n2)c3ccc(c(c3)OC(C)C)OC(F)F)OCC

Canonical_SMILES CCOc1ccccc1C(=O)NCc1coc(n1)c1ccc(c(c1)OC(C)C)OC(F)F

InChI 1/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28)/f/h26H

InChI_3D 1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28)

AuxInfo 1/1/N:17,18,19,21,1,2,4,5,3,6,7,20,8,22,9,14,10,11,12,13,16,15,23,31,32,25,24,26,28,27,29,30/E:(2,3)(24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d7;d4;d5s10;s6;s7d12;d8;s9;s10;;;;s14;s17;s18s19;;s14d15;s16s20;d16;s8s15;s11s21;s13s22;s12s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;/rC:-2.9492,-4.0377,0;-2.549,-4.9541,0;2.4752,2.2373,0;-2.3603,-3.2294,0;-1.5498,-5.0635,0;3.4253,2.5492,0;3.0117,.5871,0;-.3065,.9519,0;2.2646,1.2597,0;-1.3611,-3.3388,0;-.9507,-4.2564,0;4.1724,1.8766,0;3.9694,.8922,0;;1.3131,.9519,0;-.7722,-2.5306,0;.849,-6.1957,0;5.483,-.9628,0;4.297,-1.7332,0;-.5889,-.8082,0;.4462,-5.2804,0;4.5048,-.755,0;5.3274,3.1674,0;1.0014,0,0;-1.1777,-1.6165,0;.2222,-2.6364,0;.5007,1.5426,0;.0433,-4.3652,0;4.7126,.2232,0;5.1225,2.1886,0;6.3062,2.9625,0;5.5324,4.1461,0;-3.4462,-3.9833,0;-2.8452,-5.357,0;2.1036,2.5718,0;-2.5624,-2.7721,0;-1.3497,-5.5217,0;3.5285,3.0384,0;2.9063,.0984,0;-.7821,1.1062,0;.3913,-6.3971,0;1.3066,-5.9943,0;1.0504,-6.6534,0;5.3791,-1.4519,0;5.5869,-.4737,0;5.9721,-1.0667,0;4.7861,-1.8371,0;3.8079,-1.6293,0;4.1931,-2.2223,0;-.1847,-1.1027,0;-.993,-.5138,0;.9038,-5.079,0;-.0115,-5.4818,0;4.0157,-.6511,0;4.8381,3.2698,0;-1.6749,-1.5635,0;

Duplicates DB14987

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14987.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14987.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14987.sdf

Formula	C₂₃H₂₄F₂N₂O₅
MW	446.45
InChIKey	VFBILHPIHUPBPZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	5.4498
PSA	82.82
MR	113.421
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.73136
PM7_Total_Energy_ev	-5928.06056
PM7_Electronic_Energy_ev	-48416.58204
PM7_Dipole_Debye	4.44803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	432.38
PM7_COSMO_Volue_cubic_ang	521.52
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-5.281
PM7_Electronigativity_ev	5.281
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.4541690611840474
OPENEYE_Name	~{N}-[[2-[4-(difluoromethoxy)-3-isopropoxy-phenyl]oxazol-4-yl]methyl]-2-ethoxy-benzamide
SMILES	c1ccc(c(c1)C(=O)NCc2coc(n2)c3ccc(c(c3)OC(C)C)OC(F)F)OCC
Canonical_SMILES	CCOc1ccccc1C(=O)NCc1coc(n1)c1ccc(c(c1)OC(C)C)OC(F)F
InChI	1/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28)/f/h26H
InChI_3D	1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28)
AuxInfo	1/1/N:17,18,19,21,1,2,4,5,3,6,7,20,8,22,9,14,10,11,12,13,16,15,23,31,32,25,24,26,28,27,29,30/E:(2,3)(24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d7;d4;d5s10;s6;s7d12;d8;s9;s10;;;;s14;s17;s18s19;;s14d15;s16s20;d16;s8s15;s11s21;s13s22;s12s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;/rC:-2.9492,-4.0377,0;-2.549,-4.9541,0;2.4752,2.2373,0;-2.3603,-3.2294,0;-1.5498,-5.0635,0;3.4253,2.5492,0;3.0117,.5871,0;-.3065,.9519,0;2.2646,1.2597,0;-1.3611,-3.3388,0;-.9507,-4.2564,0;4.1724,1.8766,0;3.9694,.8922,0;;1.3131,.9519,0;-.7722,-2.5306,0;.849,-6.1957,0;5.483,-.9628,0;4.297,-1.7332,0;-.5889,-.8082,0;.4462,-5.2804,0;4.5048,-.755,0;5.3274,3.1674,0;1.0014,0,0;-1.1777,-1.6165,0;.2222,-2.6364,0;.5007,1.5426,0;.0433,-4.3652,0;4.7126,.2232,0;5.1225,2.1886,0;6.3062,2.9625,0;5.5324,4.1461,0;-3.4462,-3.9833,0;-2.8452,-5.357,0;2.1036,2.5718,0;-2.5624,-2.7721,0;-1.3497,-5.5217,0;3.5285,3.0384,0;2.9063,.0984,0;-.7821,1.1062,0;.3913,-6.3971,0;1.3066,-5.9943,0;1.0504,-6.6534,0;5.3791,-1.4519,0;5.5869,-.4737,0;5.9721,-1.0667,0;4.7861,-1.8371,0;3.8079,-1.6293,0;4.1931,-2.2223,0;-.1847,-1.1027,0;-.993,-.5138,0;.9038,-5.079,0;-.0115,-5.4818,0;4.0157,-.6511,0;4.8381,3.2698,0;-1.6749,-1.5635,0;
Duplicates	DB14987
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14987.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14987.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14987.sdf